3
Oct
2011

# Manganese carbonyl calculation addition

Submitted by Adam R. Johnson, H...Description:

This is an addendum to the Manganese Carbonyl experiment (linked below). In this part of the experiment, students carry out high level quantum mechanical calculations of reactants, intermediates, and products in order to determine which of two possible structures is correct.

Attachment | Size |
---|---|

computational MnCO.doc | 29.5 KB |

cis mer cation input file.txt | 1.47 KB |

cis mer input file.txt | 1.47 KB |

fac input file.txt | 1.15 KB |

trans cation input file.txt | 1.47 KB |

trans input file.txt | 1.47 KB |

Learning Goals:

A student will learn modern computational methods as applied to an organometallic complex

a student will apply the results of a computational experiment to a real synthesis

Equipment needs:

The exercise is written assuming access to a WebMO cluster, but could be readily modified for use on a local Gaussian/Spartan environment. There are two related activities that are not showing up below so I am linking them here:

https://www.ionicviper.org/five-slides-about/basics-computational-chemistry

https://www.ionicviper.org/five-slides-about/computational-inorganic-che...

Related activities:

Implementation Notes:

I have made this a required characterization method for my students who choose to do this experiment in my course. As the theory required to get the "right" answer is high, I provide optimized input files and simply have the students calculate the energies, vibrations, and MOs. This addendum is very strongly appealing for budding computational chemists, and is a good way for me to recruit joint thesis students to work on modeling inorganic systems for my research. It is very helpful to have a computational chemist available to help with running the jobs the first time you do this, but it is not particularly taxing for the software.

Time Required:

several hours for the computations, several more for analysis and writeup. This is done out of class.